N-{2-[7-(2,2-dimethylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide

• ChemBase ID: 519199
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC(C)(C)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-21(2,3)15-25-12-10-19-24-23-18(26(19)14-13-25)9-11-22-20(27)16-5-7-17(28-4)8-6-16/h5-8H,9-15H2,1-4H3,(H,22,27)
• InChIKey: BRWCDDYBPMDULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2,2-dimethylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide
• IUPAC Traditional name: N-{2-[7-(2,2-dimethylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide
• Synonyms: N-{2-[7-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1135147
• LogD (pH = 7.4): 0.63577783
• Log P: 1.7716526
• Molar Refractivity: 111.9454 cm^3
• Polarizability: 42.104725 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -4.04
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6